GENERAL INFO

Title: /Ethyl_Optimizations 04_V_IV_2_OCH3_4_HOCH3_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330444
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C12H32O8V2
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry
Symmetry group of the molecule c1
Symmetry operators: c1(z)
Charge 0
Multiplicity 3

Bond distances

Atom1 Atom2 Distance
O1 V11 2.139768
O1 C22 1.433799
O1 H30 0.973903
O2 V11 1.859860
O2 C7 1.397245
O3 V11 1.977908
O3 V12 1.957304
O3 C4 1.415278
C4 C43 1.511128
C4 H5 1.095168
C4 H6 1.094800
C7 C31 1.515268
C7 H9 1.098768
C7 H8 1.098434
O10 V11 1.580060
V11 O25 1.957340
V12 O13 2.139807
V12 O25 1.977892
V12 O14 1.859877
V12 O15 1.580069
O13 C19 1.433807
O13 H29 0.973914
O14 C16 1.397252
C16 C35 1.515266
C16 H17 1.098767
C16 H18 1.098427
C19 C47 1.507791
C19 H21 1.094649
C19 H20 1.090632
C22 C51 1.507790
C22 H24 1.094650
C22 H23 1.090632
O25 C26 1.415266
C26 C39 1.511136
C26 H28 1.095172
C26 H27 1.094803
C31 H34 1.093708
C31 H32 1.092316
C31 H33 1.092225
C35 H38 1.093706
C35 H36 1.092318
C35 H37 1.092231
C39 H42 1.093050
C39 H41 1.092850
C39 H40 1.091478
C43 H44 1.093051
C43 H46 1.092852
C43 H45 1.091479
C47 H50 1.093612
C47 H49 1.092265
C47 H48 1.090617
C51 H53 1.093610
C51 H52 1.092268
C51 H54 1.090616

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x 0.045085 -0.045544 -0.000459
y -17.231675 17.975799 0.744124
z 0.191235 -0.192992 -0.001757
μ [Debye] 1.8914

Quadrupole moment

NUC ELEC TOTAL
xx 4559.697858 -4658.635680 -98.937822
yy 1573.174161 -1694.806736 -121.632575
zz 1740.758688 -1853.428856 -112.670168
xy -0.271196 0.244766 -0.026429
xz -52.676277 42.254633 -10.421644
yz -0.058980 0.080720 0.021739
1/3 trace -111.080188
Anisotropy 26.792022

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 108
Occupied orbitals beta 106
Secondary orbitals alpha 794
Secondary orbitals beta 796
Number of basis functions 902

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -2965.498085570 Eh
D3 Dispersion correction -0.050806906
Multiplicity (from alpha-beta) 3
<S^2> 2.025 (expected value: 2.000)

IR spectrum

Selected frequency :


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